GENERAL INFO

Title: 000234726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14FNO6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1146.49527352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6696 1.6001 5.1367 5.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6086 -125.9238 -118.8807 -0.8614 7.4431 6.4318

JOB |

Energies

Energy Value Units
SCF Done: -1146.49527708 Eh
Zero-point correction 0.262834 Eh
Thermal correction to Energy 0.284910 Eh
Thermal correction to Enthalpy 0.285854 Eh
Thermal correction to Gibbs Free Energy 0.207971 Eh
Sum of electronic and zero-point Energies -1146.232443 Eh
Sum of electronic and thermal Energies -1146.210368 Eh
Sum of electronic and thermal Enthalpies -1146.209423 Eh
Sum of electronic and thermal Free Energies -1146.287306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5942 2.0424 4.9872 5.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3066 -124.8362 -120.5798 -0.2129 7.4272 6.7606

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